(2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol

C22H33N3O — CID 24792592

IUPAC(2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol
SMILESCNC[C@H](NC[C@@H](NCCCc1ccccc1)c1ccccc1)[C@H](C)O
InChIInChI=1S/C22H33N3O/c1-18(26)21(16-23-2)25-17-22(20-13-7-4-8-14-20)24-15-9-12-19-10-5-3-6-11-19/h3-8,10-11,13-14,18,21-26H,9,12,15-17H2,1-2H3/t18-,21-,22+/m0/s1
InChIKeyVIADLGBDDZTQQQ-YUXAGFNASA-N
MW355.53 g/mol
LogP2.51
Rot. Bonds12

About (2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol

(2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol (PubChem CID 24792592) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is (2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol
PubChem CID24792592
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name(2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol
SMILESCNC[C@H](NC[C@@H](NCCCc1ccccc1)c1ccccc1)[C@H](C)O
InChIInChI=1S/C22H33N3O/c1-18(26)21(16-23-2)25-17-22(20-13-7-4-8-14-20)24-15-9-12-19-10-5-3-6-11-19/h3-8,10-11,13-14,18,21-26H,9,12,15-17H2,1-2H3/t18-,21-,22+/m0/s1
InChIKeyVIADLGBDDZTQQQ-YUXAGFNASA-N
XLogP2.51
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol?
The IUPAC name of (2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol (CID 24792592) is (2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol.
What is the SMILES notation for (2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol?
The canonical SMILES for (2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol is CNC[C@H](NC[C@@H](NCCCc1ccccc1)c1ccccc1)[C@H](C)O.
What is the InChIKey of (2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol?
The InChIKey is VIADLGBDDZTQQQ-YUXAGFNASA-N. The full InChI is InChI=1S/C22H33N3O/c1-18(26)21(16-23-2)25-17-22(20-13-7-4-8-14-20)24-15-9-12-19-10-5-3-6-11-19/h3-8,10-11,13-14,18,21-26H,9,12,15-17H2,1-2H3/t18-,21-,22+/m0/s1.
What are the key properties of (2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol?
(2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol has a molecular weight of 355.53 g/mol, XLogP of 2.51, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(methylamino)-3-[[(2S)-2-phenyl-2-(3-phenylpropylamino)ethyl]amino]butan-2-ol is sourced from PubChem (CID 24792592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).